[CP2K-user] [CP2K:14147] Re: KIND Error

[Daniel Burns]

Hi Matt,

Thanks - I wasn't paying attention to case sensitivity when searching my
files in VI.  Found the problem and got it to run.  Now to figure out how
to speed up the calculation....



Thanks again.

Dan


On Sat, Oct 31, 2020 at 2:10 PM Matt W <mattwa... at gmail.com> wrote:

> At a guess, I would think weird kind comes from you coordinate input file?
> Is there an atomic type MG2+ there?
>
> Matt
>
> On Saturday, October 31, 2020 at 12:53:14 AM UTC d... at iastate.edu wrote:
>
>> Hello,
>>
>> I notice that most of the topics on this forum are regarding much more
>> complex issues - BUT - I need some help with the basics.
>>
>> I'm getting:
>>
>> Unknown element for KIND <MG2+MG2+C>
>>
>> I don't see anywhere in my coordinate or topology file any mention of
>> "MG2+"
>>
>> I have MG in those files and in my cp2k input I have:
>>  &KIND MG
>>       ELEMENT Mg
>>     &END KIND
>>
>> and
>>
>>  &QM_KIND Mg
>>       MM_INDEX 9723
>>     &END QM_KIND
>>
>> Why am I getting an error referencing MG2+ and why does it look like it's
>> concatenated with another MG and a C?
>>
>> Thank you,
>>
>> Dan
>>
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